101680
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
    1.5292    1.3072   -0.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -0.7743    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -1.1169   -0.4797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8221    1.1117   -0.4288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6181    0.8044    0.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0168    0.0164   -1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941   -0.8138    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.7185    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274   -1.3627   -0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -1.4023    1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    1.5119    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495   -2.1222   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409    2.1240   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    0.0313   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    0.0063   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574   -1.2807    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -1.1656    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    1.1003    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003    1.0927    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -2.4585   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -1.0499   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313   -1.0635   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -2.4874    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188   -1.2240    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301   -1.0065    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    1.2189    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    1.3193    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    2.5979    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    1.2582   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  6  0  0  0
  5  1  1  6  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101680

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
29 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 9 10 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00018D3000000002

>  <PUBCHEM_MMFF94_ENERGY>
57.0692

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13314390143877444874
13024252 1 15072332365680326590
137420 1 14441105991321592246
15557651 10 17195774307080613889
16945 1 18118709650150564775
21040471 1 18122907787429936373
241688 4 18262247706343677019
369184 2 17188640357717337826
5084963 1 17973143304399970168
54276843 12 17911536297653433406
68250623 7 18125755406613472799

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.18
1.75
1.41
0.3
0.33
-0.09
-0.29
-0.07
-0.51
-0.22
-0.21
-0.04
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
463.577

>  <PUBCHEM_SHAPE_VOLUME>
131.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
